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Summary Geometry Related PDB entries

RS4

Summary

Name:	7-ethyl-10-hydroxycamptothecin
Synonyms:	(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Formula:	C22 H20 N2 O5
Formal charge:	0
Formula weight:	392.405 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c32c(CC)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C(OC5)=O)(CC)O)=O
InChI	InChI	1.03	InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChIKey	InChI	1.03	FJHBVJOVLFPMQE-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4
SMILES	CACTVS	3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O

218500

PDB entries from 2024-04-17

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