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PDB Info pages Status search Chemie search: 43993 results BIRD

YXG

YXG
Name:	Milvexian
Formula:	C28 H23 Cl2 F2 N9 O2
SMILES:	Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
InChi:	InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
Synonyms:	BMS-986177
Definition date:	2021-04-05
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one

ZKP

ZKP
Name:	FE3-S4 methylated cluster
Formula:	C H3 Fe3 S4
SMILES:	CS[Fe]1S[Fe]S[Fe]S1
InChi:	InChI=1S/CH3S.3Fe.3S/c1-2
Definition date:	2021-05-01
Last modified:	2021-09-10
Release date:	2021-09-15

ZL5

ZL5
Name:	3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
Formula:	C18 H14 F4 N6
SMILES:	Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
InChi:	InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3
Definition date:	2021-07-21
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole

UHZ

UHZ
Name:	(5-methanoyl-2-nitro-phenyl) methanesulfonate
Formula:	C8 H7 N O6 S
SMILES:	C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
Definition date:	2021-02-23
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(5-methanoyl-2-nitro-phenyl) methanesulfonate

860

860
Name:	2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H13 Cl N2 O
SMILES:	Clc1cccc(c1)CC(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)
Definition date:	2021-09-08
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide

87H

87H
Name:	(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
Formula:	C18 H15 F N2 O
SMILES:	Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1
Definition date:	2021-09-09
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide

5ZL

5ZL
Name:	[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C9 H17 N2 O18 P4
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O
InChi:	InChI=1S/C9H16N2O18P4/c12-6-4(3-25-32(21,22)29-33(23,24)28-31(18,19)20)26-8(7(6)13)11-2-1-5(10-9(11)14)27-30(15,16)17/h1-2,4,6-8,12-13H,3H2,(H6,15,16,17,18,19,20,21,22,23,24)/p+1/t4-,6-,7-,8-/m1/s1
Definition date:	2021-09-07
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-ium-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

G4O

G4O
Name:	propan-2-amine
Formula:	C3 H9 N
SMILES:	CC(C)N
InChi:	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
Definition date:	2020-07-21
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	propan-2-amine

G60

G60
Name:	2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine
Formula:	C11 H13 Cl N2
SMILES:	Cc1[nH]c2ccc(Cl)cc2c1CCN
InChi:	InChI=1S/C11H13ClN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3
Definition date:	2020-07-30
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	2-(5-chloranyl-2-methyl-1~{H}-indol-3-yl)ethanamine

5IB

5IB
Name:	~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide
Formula:	C21 H16 N2 O5
SMILES:	COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc34)C(=O)NO
InChi:	InChI=1S/C21H16N2O5/c1-27-18-10-9-12(20(24)23-26)11-16(18)22-21(25)15-7-4-6-14-13-5-2-3-8-17(13)28-19(14)15/h2-11,26H,1H3,(H,22,25)(H,23,24)
Definition date:	2021-07-09
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide

GQR

GQR
Name:	(1~{S})-2,3-dihydro-1~{H}-inden-1-amine
Formula:	C9 H11 N
SMILES:	N[CH]1CCc2ccccc12
InChi:	InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1
Definition date:	2020-09-23
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(1~{S})-2,3-dihydro-1~{H}-inden-1-amine

4E0

4E0
Name:	1-[butyl(fluoranyl)phosphoryl]oxyhexadecane
Formula:	C20 H42 F O2 P
SMILES:	CCCCCCCCCCCCCCCCO[P](F)(=O)CCCC
InChi:	InChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1
Definition date:	2021-07-01
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	1-[butyl(fluoranyl)phosphoryl]oxyhexadecane

H5L

H5L
Name:	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate
Formula:	C30 H42 N7 O19 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)c(O)c4
InChi:	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1
Synonyms:	Caffeoyl-CoA
Definition date:	2020-11-13
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate

H8C

H8C
Name:	6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one
Formula:	C24 H20 N2 O2
SMILES:	C[CH](N1C(=O)c2cccc3c(ccc1c23)c4c(C)onc4C)c5ccccc5
InChi:	InChI=1S/C24H20N2O2/c1-14-22(16(3)28-25-14)19-12-13-21-23-18(19)10-7-11-20(23)24(27)26(21)15(2)17-8-5-4-6-9-17/h4-13,15H,1-3H3/t15-/m1/s1
Definition date:	2020-11-24
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1~{R})-1-phenylethyl]benzo[cd]indol-2-one

UJK

UJK
Name:	1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid
Formula:	C10 H9 N3 O2
SMILES:	Cc1ccccc1n2cc(nn2)C(O)=O
InChi:	InChI=1S/C10H9N3O2/c1-7-4-2-3-5-9(7)13-6-8(10(14)15)11-12-13/h2-6H,1H3,(H,14,15)
Synonyms:	1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid, 1-(2-methylphenyl)triazole-4-carboxylic acid, Z2327226104
Definition date:	2021-02-24
Last modified:	2021-09-08
Release date:	2021-04-07
Identifier:	1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid

NCF

NCF
Name:	(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
Formula:	C13 H14 N2 O5 S2
SMILES:	S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2
InChi:	InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1
Synonyms:	NITROCEFIN, open form without dinitrophenyl-ethenyl group
Definition date:	2004-10-01
Last modified:	2021-09-06
Identifier:	(2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

NEF

NEF
Name:	Nitrocefin - open form
Formula:	C21 H18 N4 O9 S2
SMILES:	OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1
Synonyms:	(2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Definition date:	2018-09-26
Last modified:	2021-09-06
Release date:	2019-10-23
Identifier:	(2~{R})-5-[(~{E})-2-(2,4-dinitrophenyl)ethenyl]-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

0GW

0GW
Name:	5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C13 H12 N4 O2
SMILES:	CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1
InChi:	InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)
Definition date:	2021-06-08
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

YNP

YNP
Name:	Cryptophycin 1
Formula:	C35 H43 Cl N2 O8
SMILES:	COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
InChi:	InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
Synonyms:	(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Definition date:	2021-03-15
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

XTD

XTD
Name:	{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
Formula:	C19 H10 Cl F6 N O S
SMILES:	c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)=O)ccc(cc3)Cl
InChi:	InChI=1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2
Definition date:	2021-01-12
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone

VJG

VJG
Name:	{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
Formula:	C15 H16 N4 O3
SMILES:	c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
InChi:	InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1
Definition date:	2020-08-17
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid

VJS

VJS
Name:	{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
Formula:	C17 H18 O7
SMILES:	C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O
InChi:	InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1
Definition date:	2020-08-17
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

0MI

0MI
Name:	1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
Formula:	C10 H14 N5 O4
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CN=[N]=N)O2)C(=O)NC1=O
InChi:	InChI=1S/C10H14N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,11,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8+/m0/s1
Definition date:	2021-06-14
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

UC8

UC8
Name:	~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
Formula:	C35 H36 N6 O3
SMILES:	CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
InChi:	InChI=1S/C35H36N6O3/c1-3-32(42)38-27-13-14-30-31(20-27)41(35(44)39-30)28-15-17-40(18-16-28)22-23-9-11-25(12-10-23)33-29(24-7-5-4-6-8-24)19-26(21-37-33)34(43)36-2/h4-14,19-21,28H,3,15-18,22H2,1-2H3,(H,36,43)(H,38,42)(H,39,44)
Definition date:	2021-02-10
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide

UCE

UCE
Name:	~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
Formula:	C34 H35 N5 O3
SMILES:	CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1
InChi:	InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)
Definition date:	2021-02-10
Last modified:	2021-09-03
Release date:	2021-09-08
Identifier:	~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide

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