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PDB Info pages Status search Chemie search: 51 results BIRD

AIC

AIC
Name:	(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Formula:	C16 H19 N3 O4 S
SMILES:	O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
InChi:	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
Synonyms:	AMPICILLIN
Definition date:	2001-02-17
Last modified:	2020-06-17
Identifier:	(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

LZZ

LZZ
Name:	(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one
Formula:	C21 H32 O3
SMILES:	O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Synonyms:	17-Hydroxypregnenolone
Definition date:	2013-11-15
Last modified:	2020-06-17
Release date:	2014-10-22
Identifier:	(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one

H8D

H8D
Name:	(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:	C20 H25 N3 O2
SMILES:	c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4
InChi:	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
Synonyms:	methylergonovine
Definition date:	2018-06-15
Last modified:	2020-06-17
Release date:	2018-08-29
Identifier:	(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide

94R

94R
Name:	(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
Formula:	C28 H46 O
SMILES:	C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
InChi:	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Synonyms:	24-methylenecholesterol
Definition date:	2017-12-18
Last modified:	2020-06-17
Release date:	2018-08-08
Identifier:	(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol

D2V

D2V
Name:	(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
Formula:	C28 H44 O
SMILES:	OC3CC(=C/C=C1CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)/C(=C)CC3
InChi:	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Synonyms:	Vitamin D2
Definition date:	2008-04-30
Last modified:	2020-05-27
Identifier:	(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol

9LE

9LE
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C19 H21 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol

C8L

C8L
Name:	Cucurbit[8]uril
Formula:	C48 H48 N32 O16
SMILES:	O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C[N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:	InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
Definition date:	2017-02-05
Last modified:	2017-05-19
Release date:	2017-05-24

5OK

5OK
Name:	Oxamflatin
Formula:	C17 H14 N2 O4 S
SMILES:	ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1
InChi:	InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+
Definition date:	2015-10-29
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(~{E})-~{N}-oxidanyl-5-[3-(phenylsulfonylamino)phenyl]pent-2-en-4-ynamide

ZVT

ZVT
Name:	2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
Formula:	C20 H20 Cl F N4 O2 S
SMILES:	Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
InChi:	InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1
Definition date:	2013-03-22
Last modified:	2014-09-05
Release date:	2013-05-15
Identifier:	2-chloro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

FM7

FM7
Name:	[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid
Formula:	C23 H20 Cl2 F3 N2 O5 P
SMILES:	Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
InChi:	InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1
Definition date:	2012-12-30
Last modified:	2014-09-05
Release date:	2013-10-09
Identifier:	{(1S)-1-(3,4-dichlorophenyl)-3-[hydroxy(2-{[3-(trifluoromethyl)phenyl]amino}benzoyl)amino]propyl}phosphonic acid

34X

34X
Name:	1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA
Formula:	C16 H14 F N5 O
SMILES:	O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
InChi:	InChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)
Definition date:	2013-05-18
Last modified:	2014-09-05
Release date:	2013-09-18
Identifier:	1-(2-amino-4-phenyl-1H-imidazol-1-yl)-3-(2-fluorophenyl)urea

788

788
Name:	N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:	C24 H19 N5 O
SMILES:	O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C
InChi:	InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30)
Definition date:	2014-04-24
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

ESE

ESE
Name:	(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
Formula:	C16 H22 O2
SMILES:	Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C
InChi:	InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1
Definition date:	2014-02-28
Last modified:	2014-05-02
Release date:	2014-05-07
Identifier:	(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

2GM

2GM
Name:	Dihydroergotamine
Formula:	C33 H37 N5 O5
SMILES:	O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C4CC5c2cccc3c2c(cn3)CC5N(C)C4)C)Cc8ccccc8
InChi:	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
Definition date:	2013-01-17
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman

ERM

ERM
Name:	Ergotamine
Formula:	C33 H35 N5 O5
SMILES:	O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2cccc3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8
InChi:	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
Definition date:	2013-01-23
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(5alpha,5'beta)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman

X3A

X3A
Name:	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
Formula:	C15 H12 N4 O S
SMILES:	O=C(c1sc(nc1N)Nc2ccccc2)c3cccnc3
InChi:	InChI=1S/C15H12N4OS/c16-14-13(12(20)10-5-4-8-17-9-10)21-15(19-14)18-11-6-2-1-3-7-11/h1-9H,16H2,(H,18,19)
Definition date:	2011-02-25
Last modified:	2012-10-26
Release date:	2012-10-26
Identifier:	[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone

ME9

ME9
Name:	1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
Formula:	C12 H12 N2 O4
SMILES:	O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O
InChi:	InChI=1S/C12H12N2O4/c15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18/h3-6H,1-2,7-8H2
Definition date:	2011-03-04
Last modified:	2011-06-17
Identifier:	1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)

MCY

MCY
Name:	5-METHYL-2'-DEOXYCYTIDINE
Formula:	C10 H15 N3 O4
SMILES:	O=C1N=C(N)C(=CN1C2OC(C(O)C2)CO)C
InChi:	InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1
Definition date:	2000-06-01
Last modified:	2011-06-04
Identifier:	2'-deoxy-5-methylcytidine

ENM

ENM
Name:	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
Formula:	C27 H36 F2 O3
SMILES:	Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(C2CC3)(C)CCC(=O)C4)CCC5O
InChi:	InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
Definition date:	2007-05-02
Last modified:	2011-06-04
Identifier:	(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

ERG

ERG
Name:	ERGOSTEROL
Formula:	C28 H44 O
SMILES:	OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
InChi:	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol

KY1

KY1
Name:	4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
Formula:	C10 H11 N O3
SMILES:	O=C(c1ccccc1N)CCC(=O)O
InChi:	InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
Definition date:	2006-03-10
Last modified:	2011-06-04
Identifier:	4-(2-aminophenyl)-4-oxobutanoic acid

792

792
Name:	N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
Formula:	C22 H22 N2 O5 S
SMILES:	O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O)Cc3c2cc(ccc2nc3)C
InChi:	InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
Definition date:	2009-02-05
Last modified:	2011-06-04
Identifier:	N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan

OAI

OAI
Name:	6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
Formula:	C11 H8 N2 O5
SMILES:	O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O
InChi:	InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)
Definition date:	2000-04-17
Last modified:	2011-06-04
Identifier:	6-[(carboxycarbonyl)amino]-1H-indole-5-carboxylic acid

PN1

PN1
Name:	(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Formula:	C16 H19 N3 O4 S
SMILES:	O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
InChi:	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1
Definition date:	2003-09-09
Last modified:	2011-06-04
Identifier:	(2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

9HX

9HX
Name:	9-DEAZAHYPOXANTHINE
Formula:	C6 H5 N3 O
SMILES:	O=C1c2c(N=CN1)ccn2
InChi:	InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
Definition date:	2001-03-26
Last modified:	2011-06-04
Identifier:	3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

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