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Summary

Name:	1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
Synonyms:	3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM
Formula:	C27 H24 F2 N6 O5
Formal charge:	0
Formula weight:	550.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1
InChIKey	InChI	1.03	GRRHHDRNCLEFSY-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
SMILES	CACTVS	3.385	COc1nc2[nH]cc(C(=O)C(=O)N3CC[CH](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CC[C@H](C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4
SMILES	OpenEye OEToolkits	2.0.6	COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CCC(C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4

218500

PDB entries from 2024-04-17

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