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PDB Info pages Status search Chemie search: 40137 results BIRD

UKP

UKP
Name:	[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE
Formula:	C32 H48 N6 O4 S
SMILES:	O=C(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN
InChi:	InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
Synonyms:	[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE
Definition date:	2000-08-21
Last modified:	2021-03-13
Identifier:	3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide

AI2

AI2
Name:	3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL
Formula:	C5 H10 B O7
SMILES:	OC1C2(O[B-](OC2(OC1)C)(O)O)O
InChi:	InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
Synonyms:	(2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE
Definition date:	2001-09-13
Last modified:	2021-03-13
Identifier:	dihydroxy[(2S,3R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrolato(2-)-kappa~2~O~2~,O~3~]borate(1-) (non-preferred name)

AJI

AJI
Name:	3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
Formula:	C19 H15 F N6 O S3
SMILES:	O=C(Nc1nc(cs1)C)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3
InChi:	InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
Synonyms:	3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide
Definition date:	2009-03-24
Last modified:	2021-03-13
Identifier:	3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

AJN

AJN
Name:	Ajmalicine
Formula:	C21 H24 N2 O3
SMILES:	O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C
InChi:	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Synonyms:	methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
Definition date:	2014-10-15
Last modified:	2021-03-13
Release date:	2015-01-14
Identifier:	methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

UMF

UMF
Name:	2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE
Formula:	C9 H12 F N2 O8 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2F)CO
InChi:	InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Synonyms:	1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Definition date:	2004-07-27
Last modified:	2021-03-13
Identifier:	2'-deoxy-2'-fluorouridine 3'-(dihydrogen phosphate)

AKC

AKC
Name:	2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Formula:	C36 H39 N3 O7
SMILES:	O=C(OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6
InChi:	InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
Synonyms:	2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
Definition date:	2005-10-19
Last modified:	2021-03-13
Identifier:	2-ethoxyethyl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(3aR,8R,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate

AKM

AKM
Name:	[(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:	C17 H29 N3 O14 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)(O)C(N)(C3)C)C)O)O)C
InChi:	InChI=1S/C17H29N3O14P2/c1-8-6-20(15(23)19-14(8)22)12-4-10(21)11(32-12)7-30-35(26,27)34-36(28,29)33-13-5-16(3,18)17(24,25)9(2)31-13/h6,9-13,21,24-25H,4-5,7,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,22,23)/t9-,10+,11-,12-,13-,16+/m1/s1
Synonyms:	dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4)
Definition date:	2013-04-29
Last modified:	2021-03-13
Identifier:	(2R,4S,6R)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

AKX

AKX
Name:	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Formula:	C39 H52 O3
SMILES:	C[CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](O)C5
InChi:	InChI=1S/C39H52O3/c1-28(12-10-23-39(42,26-30-13-6-4-7-14-30)27-31-15-8-5-9-16-31)34-20-21-35-33(17-11-22-38(34,35)3)19-18-32-24-36(40)29(2)37(41)25-32/h4-9,13-16,18-19,28,34-37,40-42H,2,10-12,17,20-27H2,1,3H3/b33-19+/t28-,34-,35+,36-,37-,38-/m1/s1
Synonyms:	2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3
Definition date:	2016-05-11
Last modified:	2021-03-13
Release date:	2016-06-29
Identifier:	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

ALI

ALI
Name:	METHYL N-ACETYL ALLOSAMINE
Formula:	C8 H12 N2 O4
SMILES:	N1=C(N=C)OC2C1C(O)C(O)C2CO
InChi:	InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
Synonyms:	(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
Definition date:	2003-03-10
Last modified:	2021-03-13
Identifier:	(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

ALJ

ALJ
Name:	CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR
Formula:	C11 H19 N5 O2
SMILES:	O=C1N2C(C(=O)NC1CCC/N=C(N)N)CCC2
InChi:	InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1
Synonyms:	N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE
Definition date:	2004-06-24
Last modified:	2021-03-13
Identifier:	2-{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine

6O6

6O6
Name:	Plicamycin, mithramycin analogue MTM SA-Trp
Formula:	C61 H82 N2 O24
SMILES:	C1(Cc5c(C(C1OC2OC(C(C(C2)OC3OC(C(C(C3)OC4OC(C(C(C4)(C)O)O)C)O)C)O)C)=O)c(c6c(c5)cc(c(c6O)C)OC7CC(C(O)C(C)O7)OC8CC(O)C(O)C(O8)C)O)C(OC)C(NC(Cc9cnc%10c9cccc%10)C(OC)=O)=O
InChi:	InChI=1S/C61H82N2O24/c1-24-38(83-43-19-39(51(67)26(3)79-43)84-42-18-37(64)50(66)25(2)78-42)17-31-14-30-15-34(57(76-8)59(73)63-36(60(74)77-9)16-32-23-62-35-13-11-10-12-33(32)35)56(55(71)48(30)54(70)47(31)49(24)65)87-45-21-40(52(68)28(5)81-45)85-44-20-41(53(69)27(4)80-44)86-46-22-61(7,75)58(72)29(6)82-46/h10-14,17,23,25-29,34,36-37,39-46,50-53,56-58,62,64-70,72,75H,15-16,18-22H2,1-9H3,(H,63,73)/t25-,26-,27-,28-,29-,34-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51-,52-,53+,56+,57+,58-,61+/m1/s1
Synonyms:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)
Definition date:	2016-05-12
Last modified:	2021-03-13
Release date:	2016-09-14
Identifier:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)

6OS

6OS
Name:	Neplanocin-A
Formula:	C11 H13 N5 O3
SMILES:	c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O
InChi:	InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
Synonyms:	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Definition date:	2016-05-16
Last modified:	2021-03-13
Release date:	2016-05-25
Identifier:	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

URC

URC
Name:	URIC ACID
Formula:	C5 H4 N4 O3
SMILES:	O=C1C2=C(NC(=O)N1)NC(=O)N2
InChi:	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Synonyms:	7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE
Definition date:	2002-03-15
Last modified:	2021-03-13
Identifier:	7,9-dihydro-1H-purine-2,6,8(3H)-trione

6Q5

6Q5
Name:	Ursolic acid
Formula:	C30 H48 O3
SMILES:	OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O
InChi:	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Synonyms:	(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
Definition date:	2016-05-20
Last modified:	2021-03-13
Release date:	2017-05-31
Identifier:	(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid

6S7

6S7
Name:	2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine
Formula:	C16 H26 N4 O
SMILES:	CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2
InChi:	InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+
Synonyms:	2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine
Definition date:	2016-06-13
Last modified:	2021-03-13
Release date:	2016-07-06
Identifier:	2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine

6SA

6SA
Name:	ACARBOSE DERIVED HEXASACCHARIDE
Formula:	C37 H63 N O28
SMILES:	O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO
InChi:	InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
Synonyms:	4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
Definition date:	2004-09-15
Last modified:	2021-03-13
Identifier:	4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose

6TB

6TB
Name:	4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
Formula:	C29 H41 N7 O3
SMILES:	CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5
InChi:	InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1
Synonyms:	(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Definition date:	2016-06-20
Last modified:	2021-03-13
Release date:	2017-08-09
Identifier:	4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

6TF

6TF
Name:	N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
Formula:	C25 H24 F4 N4 O5
SMILES:	c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O
InChi:	InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1
Synonyms:	N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide
Definition date:	2016-06-20
Last modified:	2021-03-13
Release date:	2017-09-27
Identifier:	N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

6U9

6U9
Name:	nimodipine
Formula:	C21 H26 N2 O7
SMILES:	COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
InChi:	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3/t19-/m0/s1
Synonyms:	~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Definition date:	2016-06-27
Last modified:	2021-03-13
Release date:	2016-08-31
Identifier:	~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Q4J

Q4J
Name:	Pralsetinib
Formula:	C27 H32 F N9 O2
SMILES:	c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C
InChi:	InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1
Synonyms:	BLU-667
Definition date:	2019-09-20
Last modified:	2021-03-13
Release date:	2020-11-11
Identifier:	trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

Q55

Q55
Name:	4S/3694
Formula:	C21 H20 N6 O2
SMILES:	COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3
InChi:	InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1
Synonyms:	(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
Definition date:	2020-05-17
Last modified:	2021-03-13
Release date:	2020-07-08
Identifier:	(3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

Q58

Q58
Name:	DesF-3R/4076
Formula:	C26 H30 N6 O4
SMILES:	COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5
InChi:	InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1
Synonyms:	4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide
Definition date:	2020-05-17
Last modified:	2021-03-13
Release date:	2020-07-08
Identifier:	4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide

Q5N

Q5N
Name:	BCV-L6
Formula:	C41 H47 F N10 O12
SMILES:	CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
InChi:	InChI=1S/C41H47FN10O12/c1-24(53)44-20-27-22-52(41(62)64-27)26-11-12-32(30(42)18-26)49-14-16-50(17-15-49)40(61)63-23-51-21-25(47-48-51)19-45-39(60)31(46-38(59)29-7-5-10-34(55)36(29)57)8-2-3-13-43-37(58)28-6-4-9-33(54)35(28)56/h4-7,9-12,18,21,27,31,54-57H,2-3,8,13-17,19-20,22-23H2,1H3,(H,43,58)(H,44,53)(H,45,60)(H,46,59)/t27?,31-/m0/s1
Synonyms:	[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
Definition date:	2020-05-18
Last modified:	2021-03-13
Release date:	2021-01-20
Identifier:	[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate

6WA

6WA
Name:	3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid
Formula:	C13 H22 N4 O7 P2
SMILES:	O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
InChi:	InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24)
Synonyms:	9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine
Definition date:	2016-07-08
Last modified:	2021-03-13
Release date:	2017-07-19
Identifier:	3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid

6WB

6WB
Name:	2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid
Formula:	C12 H20 N5 O6 P
SMILES:	OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
InChi:	InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1
Synonyms:	2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid
Definition date:	2016-07-08
Last modified:	2021-03-13
Release date:	2017-07-19
Identifier:	2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid

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