A1BV7

Olomorasib Bound Form

Created:	2025-02-05
Last modified:	2025-12-10

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1 entries where A1BV7 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	61
Aromatic Bond Count	16

2D diagram of A1BV7

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Chemical Component Summary
Name	Olomorasib Bound Form
Systematic Name (OpenEye OEToolkits)	4-[(13~{a}~{S})-10-chloranyl-8-fluoranyl-6-oxidanylidene-2-propanoyl-1,3,4,12,13,13~{a}-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-azanyl-7-fluoranyl-1-benzothiophene-3-carbonitrile
Formula	C₂₅ H₂₁ Cl F₂ N₄ O₃ S
Molecular Weight	530.974
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)N1CC2CCOc3c(cc(F)c(c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C(=O)N2CC1
SMILES	CACTVS	3.385	CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN2C(C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
InChI	InChI	1.06	InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1
InChIKey	InChI	1.06	VAELFXDDNADKOM-LBPRGKRZSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.